GENERAL INFO

Title: /Water/TS_water ch3i-i-ts_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32289
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: CH3I2
Calculation type: Geometry optimization TS
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -1 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -62.8727423194 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0008 -0.0008 -0.0011 0.0016

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3764 -54.6629 -54.6648 -0.0001 0.0000 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -62.8727423194 Eh
Zero-point correction 0.035981 Eh
Thermal correction to Energy 0.041072 Eh
Thermal correction to Enthalpy 0.042016 Eh
Thermal correction to Gibbs Free Energy 0.003862 Eh
Sum of electronic and zero-point Energies -62.836761 Eh
Sum of electronic and thermal Energies -62.831670 Eh
Sum of electronic and thermal Enthalpies -62.830726 Eh
Sum of electronic and thermal Free Energies -62.868881 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0008 -0.0008 -0.0011 0.0016

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3764 -54.6629 -54.6648 -0.0001 0.0000 0.0001

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